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Chemical ID: 4689804
Chemical ID:
4689804
Name [?]:
4-(4-chlorophenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILES [?]:
c1cc2c(c(c1)C(F)(F)F)ncc(c2Sc3ccc(cc3)Cl)C(=O)O
InChi [?]:
InChI=1/C17H9ClF3NO2S/c18-9-4-6-10(7-5-9)25-15-11-2-1-3-13(17(19,20)21)14(11)22-8-12(15)16(23)24/h1-8H,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,20,17,21,12,19,16,3,13,5,4,14,23,7,22,8,9,10,11,24,25,15/E:(4,5)(6,7)(19,20,21)(23,24)/rA:25nCCCCCCCFFFNCCCSCCCCCCClCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;d11;s12;s3d13;s14;s15;s16;d17;s18;d19;d16s20;s19;s13;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H9ClF3NO2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.7741 |
Area: | 516.215 |
Solvation: | -3.13126 |
Coulombic: | -52.883 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.773 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.48 |
LogP (Chemaxon): | 5.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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